methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C48H60FN7O6 — CID 90783114

About methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90783114) has the molecular formula C48H60FN7O6 and a molecular weight of 850.05 g/mol. Its IUPAC name is methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 90783114
• Molecular Formula: C48H60FN7O6
• Molecular Weight: 850.05 g/mol
• Exact Mass: 849.46
• IUPAC Name: methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C=CC(=CC)C(C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(CC)NC(=O)OC)cc2)c2ccc(F)cc2)cc1)N1CCCCC1
• InChI: InChI=1S/C48H60FN7O6/c1-5-35(6-2)43(53-27-9-8-10-28-53)47(60)56-30-12-14-42(56)45(58)51-38-23-17-34(18-24-38)32-54(39-25-19-36(49)20-26-39)31-33-15-21-37(22-16-33)50-44(57)41-13-11-29-55(41)46(59)40(7-3)52-48(61)62-4/h5-6,15-26,40-43H,1,7-14,27-32H2,2-4H3,(H,50,57)(H,51,58)(H,52,61)
• InChIKey: OGWXJYNFHNVNCU-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.05
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90783114) is methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C=CC(=CC)C(C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(CC)NC(=O)OC)cc2)c2ccc(F)cc2)cc1)N1CCCCC1.

What is the InChIKey of methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is OGWXJYNFHNVNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60FN7O6/c1-5-35(6-2)43(53-27-9-8-10-28-53)47(60)56-30-12-14-42(56)45(58)51-38-23-17-34(18-24-38)32-54(39-25-19-36(49)20-26-39)31-33-15-21-37(22-16-33)50-44(57)41-13-11-29-55(41)46(59)40(7-3)52-48(61)62-4/h5-6,15-26,40-43H,1,7-14,27-32H2,2-4H3,(H,50,57)(H,51,58)(H,52,61).

What are the key properties of methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 850.05 g/mol, XLogP of 7.01, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).